Reduced Density-Matrix Functional Theory: Improving its foundation

Contribution List

13. Registration

03/10/2022, 10:00

1. Introduction

03/10/2022, 10:30

2. Welcome

Christian Schilling & Carlos Benavides-Riveros

03/10/2022, 11:30

43. Symposium 1: Exact results in RDMFT

Carlos Benavides-Riveros (Max-Planck Institute for Complex Systems)

03/10/2022, 14:29

14. DFT, RDMFT, and the challenge of strong correlations

Eberhard Gross

03/10/2022, 14:30

15. Density Functional Theory Transformed into a One-electron Reduced Density Matrix Functional Theory for the Capture of Static Correlation

David Mazziotti

03/10/2022, 15:00

16. One-body Reduced Density-matrix Functional Theory for the Canonical Ensemble

Sarina Sutter

03/10/2022, 15:30

17. Convex N-Representability

Federico Castillo

03/10/2022, 16:30

18. Relating the pure and ensemble density matrix functional

Christian Schilling

03/10/2022, 17:00

19. Implications of pinned occupation numbers for natural orbital expansions

Tomasz Maciazek

03/10/2022, 17:30

44. Symposium 2: RDMFT for quantum chemistry: Computational and theoretical state-of-the-art and open challenges

Christian Schilling (LMU Munich)

05/10/2022, 09:29

20. Obstacles on the road to practical implementation of RDMFT

Jerzy Cioslowski

05/10/2022, 09:30

21. Global Natural Orbital Functional

Mario Piris

05/10/2022, 10:00

Appropriate representations of the electronic structure of atoms, molecules, and solids without explicit recourse to the N-particle density matrix can alternatively be obtained by the one-particle reduced density matrix (1RDM) functional theory [1]. Regrettably, computational schemes based on the exact constrained search formulation are too expensive; so the 1RDM functional requires a...

22. Functional-Based Description of Electronic Dynamic and Strong Correlation

Neil Qiang Su

05/10/2022, 10:30

The slow progress in systematically eliminating intrinsic errors in commonly used approximate functionals limits the applicability of functional-based descriptions to strongly correlated systems. Kohn-Sham density functional theory (KS-DFT) and reduced density matrix functional theory (RDMFT) represent two formally exact theoretical frameworks for the many-electron problem. Commonly,...

23. Towards an in-principle-exact density matrix functional embedding theory

Emmanuel Fromager

05/10/2022, 11:30

24. Self-consistent-field method for correlated many-electron systems with an entropic cumulant energy

Jian Wang

05/10/2022, 12:00

Using an entropic functional for the correlation energy, an SCF method is found within the density-matrix functional theory. The method is efficient as the SCF method in Hartree-Fock or DFT theory.

25. Critical reassessment of recent developments in functional theory: From Hartree-Fock to i-DMFT

Lexin Ding

05/10/2022, 12:30

45. Symposium 3: Extending the scope of RDMFT (Bosons, ultracold gases, and superconductors)

Derk Kooi

07/10/2022, 09:29

26. Oportunities for RDMFT: Lee-Huang-Yang Fluids: from liquid droplets to supersolidity

Alessio Recati

07/10/2022, 09:30

28. Reduced density matrix functional theory for bosons

Christian Schilling

07/10/2022, 10:00

29. Functional theory for Bose-Einstein condensates

Julia Liebert

07/10/2022, 10:30

30. Repulsively diverging gradient of the density functional in the Reduced Density Matrix Functional Theory

Tomasz Maciazek

07/10/2022, 11:30

48. Density functional theory of the superconducting state

Eberhard Gross

07/10/2022, 12:00

27. Reduced density matrix functional theory for superconductors

Carlos Benavides-Riveros

07/10/2022, 12:30

46. Symposium 4: conceptual aspects of RDMFT

Jerzy Cioslowski (University of Szczecin)

10/10/2022, 09:29

32. New interpretation of the reduced density matrices

Thierry Deutsch

10/10/2022, 09:30

33. Richardson-Gaudin Wavefunctions for Strong Correlation

Paul Johnson

10/10/2022, 10:00

Weakly-correlated systems are well-described as individual electrons. The dominant contribution to the wave function is a Slater determinant of the occupied orbitals, with small corrections from single- and double-excitations. This is not the case for strongly-correlated systems. Many Slater determinants contribute substantially and thus the correct physical picture is not independent...

34. Density inversion method for local basis sets without potential auxiliary functions: inverting densities from RDMFT

Sofia Bousiadi

10/10/2022, 10:30

35. Efficient Bosonic and Fermionic Sinkhorn Algorithms for Non-Interacting Ensembles in One-body Reduced Density Matrix Functional Theory in the Canonical Ensemble

Derk Kooi

10/10/2022, 11:30

36. Relating fundamentals of functional theory: An analytic case study

Julia Liebert

10/10/2022, 12:00

37. Introducing Relativistic Reduced Density Matrix Functional Theory

Mauricio Rodriguez Mayorca

10/10/2022, 12:30

47. Symposium 5: Excited states, time evolution, machine learning and more

E. K. U. Gross (The Hebrew University of Jerusalem)

12/10/2022, 09:25

38. Ensemble reduced density matrix functional theory for excited states and hierarchical generalization of Pauli's exclusion principle

Julia Liebert

12/10/2022, 09:30

39. Photoemission spectra from the Extended Koopmans’ theorem: capturing weak and strong correlation

Pina Romaniello

12/10/2022, 10:00

40. Machine learning for reduced density matrix functional theory

Carlos Benavides-Riveros

12/10/2022, 10:30

The one-body reduced density matrix (1RDM) plays a fundamental role in describing and predicting quantum features of bosonic and fermionic systems, such as Bose-Einstein condensation. Based on a decomposition of the 1RDM, we have developed a method to design reliable approximations for such universal functionals: Our results suggest that for translational invariant systems the constrained...

41. Diverging Exchange Force and Form of the Exact Density Matrix Functional

Christian Schilling

12/10/2022, 11:30

42. Many-body energy density functional

Giuseppina Orlandini

12/10/2022, 12:00

50. Closing

Carlos Benavides-Riveros (Max-Planck Institute for Complex Systems), Christian Schilling (LMU Munich), Eberhard K. U. Gross (The Hebrew University of Jerusalem)

12/10/2022, 12:30

51. Informal discussions

14/10/2022, 09:30

52. Informal discussion

14/10/2022, 11:30

49. Density functional theory of the superconducting state

Eberhard K. U. Gross (The Hebrew University of Jerusalem)

31. Introducing Relativistic Reduced Density Matrix Functional Theory

Mauricio Rodriguez Mayorca